LAMMPS (22 Aug 2018)
# 2d NEMD simulation - client script

variable        mode index file

if "${mode} == file" then   "message client md file tmp.couple" elif "${mode} == zmq"   "message client md zmq localhost:5555" elif "${mode} == mpione"   "message client md mpi/one" elif "${mode} == mpitwo"   "message client md mpi/two tmp.couple"
message client md mpi/two tmp.couple

units		lj
atom_style	atomic
dimension	2
atom_modify     sort 0 0.0 map yes

lattice		sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region		box prism 0 10 0 8 -0.5 0.5 0 0 0
create_box	2 box
Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 160 atoms
  Time spent = 0.000543118 secs
mass		* 1.0

velocity	all create 1.44 87287 loop geom

region		slice block 4 6 INF INF INF INF
set		region slice type 2
  40 settings made for type

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1
fix		2 all deform 1 xy erate 0.01 remap v

fix             3 all client/md
fix_modify      3 energy yes

thermo_style    custom step temp epair etotal press xy

thermo		1000
run		50000
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 0
  ghost atom cutoff = 0
  binsize = 15.3919, bins = 1 1 1
  0 neighbor lists, perpetual/occasional/extra = 0 0 0
Per MPI rank memory allocation (min/avg/max) = 2.308 | 2.308 | 2.308 Mbytes
Step Temp E_pair TotEng Press Xy 
       0         1.44            0        1.431    1.2080502            0 
    1000    1.0086399            0    1.3760711    6.8772078   0.61567613 
    2000    1.0707188            0    1.3744107     6.628097    1.2313523 
    3000    1.0627515            0     1.310096    6.1647179    1.8470284 
    4000   0.94091054            0     1.268976    6.4723215    2.4627045 
    5000    1.0218949            0    1.2430242    5.6945977    3.0783806 
    6000   0.98649481            0    1.1997565    5.2870413    3.6940568 
    7000    0.9047957            0    1.1461262    5.9291636    4.3097329 
    8000   0.85697614            0    1.0437412    5.0652097     4.925409 
    9000   0.84208329            0     1.109218    6.1749808    5.5410852 
   10000   0.86418108            0    1.1594773    6.2581867    6.1567613 
   11000   0.95136356            0    1.1650901    5.8389085    6.7724374 
   12000   0.94571583            0    1.2210342    6.2498816    7.3881135 
   13000   0.95994288            0    1.2172042    5.9608165   -7.3881135 
   14000   0.99053999            0    1.2925597    6.9994446   -6.7724374 
   15000    1.0316726            0    1.3346023    6.6902672   -6.1567613 
   16000   0.99537481            0    1.3227696    7.0301123   -5.5410852 
   17000    1.0306843            0    1.3101457    6.4750102    -4.925409 
   18000     1.071154            0    1.2947547     5.695888   -4.3097329 
   19000   0.97120752            0    1.3035465    7.3945362   -3.6940568 
   20000   0.97198994            0    1.2244663    6.0047605   -3.0783806 
   21000   0.97943545            0    1.2393394    6.3871012   -2.4627045 
   22000   0.98550707            0    1.1768148     5.019967   -1.8470284 
   23000   0.96920052            0    1.1730698    5.7944947   -1.2313523 
   24000   0.94069959            0     1.184119    5.8434876  -0.61567613 
   25000   0.91569312            0    1.1642118     5.668997            0 
   26000   0.98882932            0    1.1999248    5.0115507   0.61567613 
   27000    0.8972608            0    1.2556546    7.0837158    1.2313523 
   28000   0.93554756            0    1.2221911    5.9302841    1.8470284 
   29000   0.97894608            0    1.2168736    5.5766766    2.4627045 
   30000   0.97877055            0    1.2575839    6.4308887    3.0783806 
   31000    1.0002387            0    1.2338069    5.3873124    3.6940568 
   32000   0.89608618            0    1.2382021    6.7892204    4.3097329 
   33000   0.87439302            0    1.2252635     7.078134     4.925409 
   34000     1.076102            0    1.2991393    5.5556892    5.5410852 
   35000    1.0018689            0     1.272105    6.1320483    6.1567613 
   36000   0.93327214            0    1.2428039    7.0030867    6.7724374 
   37000    1.0770236            0    1.3002931    5.4996076    7.3881135 
   38000   0.98715132            0     1.215562    5.5958335   -7.3881135 
   39000   0.95028417            0    1.2566706    6.4133713   -6.7724374 
   40000    1.0445585            0     1.241151    5.3589806   -6.1567613 
   41000   0.93799713            0    1.2109086    6.4957845   -5.5410852 
   42000   0.99231038            0    1.2228781    5.9363471    -4.925409 
   43000   0.97913815            0    1.1854842    5.8837987   -4.3097329 
   44000   0.86748838            0    1.1616201    6.8991278   -3.6940568 
   45000   0.96284421            0    1.1549383    5.1226785   -3.0783806 
   46000   0.98701623            0     1.170581    4.9719567   -2.4627045 
   47000   0.92618683            0    1.2146576    6.7100075   -1.8470284 
   48000    1.0092593            0    1.2523988    5.7067864   -1.2313523 
   49000    1.0187472            0     1.271608    5.3355092  -0.61567613 
   50000    1.0194881            0    1.2831094    6.2449759            0 
Loop time of 4.80282 on 1 procs for 50000 steps with 160 atoms

Performance: 4497356.047 tau/day, 10410.546 timesteps/s
50.2% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0          | 0          | 0          |   0.0 |  0.00
Neigh   | 0.0032325  | 0.0032325  | 0.0032325  |   0.0 |  0.07
Comm    | 0.033613   | 0.033613   | 0.033613   |   0.0 |  0.70
Output  | 0.00089812 | 0.00089812 | 0.00089812 |   0.0 |  0.02
Modify  | 4.6706     | 4.6706     | 4.6706     |   0.0 | 97.25
Other   |            | 0.09449    |            |       |  1.97

Nlocal:    160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 5270
Dangerous builds = 0
Total wall time: 0:00:04
